sf.apps.qchem.vibronic.energies¶
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energies
(samples, w, wp)[source]¶ Computes the energy \(E = \sum_{k=1}^{N}m_k\omega'_k - \sum_{k=N+1}^{2N}n_k\omega_k\) of each GBS sample in units of \(\text{cm}^{-1}\).
Example usage:
>>> samples = [[1, 1, 0, 0, 0, 0], [1, 2, 0, 0, 1, 1]] >>> w = np.array([300.0, 200.0, 100.0]) >>> wp = np.array([700.0, 600.0, 500.0]) >>> energies(samples, w, wp) [1300.0, 1600.0]
- Parameters
samples (list[list[int]] or list[int]) – a list of samples from GBS, or alternatively a single sample
w (array) – normal mode frequencies of initial state in units of \(\text{cm}^{-1}\)
wp (array) – normal mode frequencies of final state in units of \(\text{cm}^{-1}\)
- Returns
list of GBS sample energies in units of \(\text{cm}^{-1}\), or a single sample energy if only one sample is input
- Return type
list[float] or float
code/api/api/strawberryfields.apps.qchem.vibronic.energies
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